5-(hydroxymethyl)-2-methyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridin-3-ol

• ChemBase编号: 434933
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)Sc1cccc(c1)C)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-4-3-5-18(10-14)25-17-6-8-22(9-7-17)12-19-16(13-23)11-21-15(2)20(19)24/h3-5,10-11,17,23-24H,6-9,12-13H2,1-2H3
• InChIKey: RGQPTPCGLHEUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-({4-[(3-methylphenyl)thio]piperidin-1-yl}methyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.170012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49020317
• LogD (pH = 7.4): 1.2093217
• Log P: 1.6288234
• 摩尔折射率: 105.2516 cm^3
• 极化性: 40.505657 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.23
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5